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Carbon monoxide adsorption and dissociation on Mn-decorated Rh(111) and Rh(553) surfaces: A first-principles study
Ma, Xiufang1,2,3; Su, Hai-yan1,2; Deng, Huiqiu4; Li, Wei-Xue1,2
KeywordCarbon Monoxide Dissociation Rhodium Manganese First-principles
Source PublicationCATALYSIS TODAY
2011-02-02
DOI10.1016/j.cattod.2010.05.035
Volume160Issue:1Pages:228-233
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Applied ; Chemistry, Physical ; Engineering, Chemical
WOS Research AreaChemistry ; Engineering
WOS KeywordFISCHER-TROPSCH SYNTHESIS ; SUPPORTED RHODIUM CATALYSTS ; TEMPERATURE METHANOL SYNTHESIS ; DENSITY-FUNCTIONAL THEORY ; BIOMASS-DERIVED SYNGAS ; CO HYDROGENATION ; SYNTHESIS GAS ; RH CATALYSTS ; HETEROGENEOUS CATALYSIS ; METAL CRYSTALLITES
AbstractEfficient CO activation on Rh particles promoted by Mn cocatalysts is important to the activity for the conversion of the syngas (CO and H(2)) to hydrocarbon and oxygenates. To study the effect of the step edge and promotion of Mn cocatalysts on CO activation, we studied the CO dissociation on Mn-decorated Rh(1 1 1) and stepped Rh(5 5 3) surfaces using density functional theory calculations. We found that the presence of the step edge and Mn stabilizes the transition state and reaction products: compared to clean Rh(1 1 1), calculated barrier for CO dissociation on Mn-decorated Rh(5 5 3) is lowered by about 1.60 eV, and corresponding reaction energies with respect to CO in gas phase changes from endothermic (0.21 eV) to strong exothermic (-1.73 eV). The present work indicates that the addition of Mn cocatalysts and decrease of Rh particle sizes improves greatly the activity of CO dissociation. (C) 2010 Elsevier B.V. All rights reserved.
Language英语
WOS IDWOS:000286454100029
Citation statistics
Cited Times:19[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142615
Collection中国科学院大连化学物理研究所
Affiliation1.Chinese Acad Sci, State Key Lab Catalysis, Dalian 116023, Liaoning, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat & Theoret Chem, Dalian 116023, Liaoning, Peoples R China
3.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
4.Hunan Univ, Coll Phys & Microelect Sci, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China
Recommended Citation
GB/T 7714
Ma, Xiufang,Su, Hai-yan,Deng, Huiqiu,et al. Carbon monoxide adsorption and dissociation on Mn-decorated Rh(111) and Rh(553) surfaces: A first-principles study[J]. CATALYSIS TODAY,2011,160(1):228-233.
APA Ma, Xiufang,Su, Hai-yan,Deng, Huiqiu,&Li, Wei-Xue.(2011).Carbon monoxide adsorption and dissociation on Mn-decorated Rh(111) and Rh(553) surfaces: A first-principles study.CATALYSIS TODAY,160(1),228-233.
MLA Ma, Xiufang,et al."Carbon monoxide adsorption and dissociation on Mn-decorated Rh(111) and Rh(553) surfaces: A first-principles study".CATALYSIS TODAY 160.1(2011):228-233.
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